PubChemLite - 1,2-di-(9z-tetradecenoyl)-3-pentadecanoyl-sn-glycerol (C46H84O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C46H84O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-28-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h14-15,17-18,43H,4-13,16,19-42H2,1-3H3/b17-14-,18-15-/t43-/m1/s1

InChIKey

OCPXLQCJPPNQTK-JPCAWIEKSA-N

Compound name

[(2S)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propyl] pentadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	733.63408	286.9
[M+Na]+	755.61602	292.6
[M-H]-	731.61952	274.1
[M+NH4]+	750.66062	294.4
[M+K]+	771.58996	297.2
[M+H-H2O]+	715.62406	288.1
[M+HCOO]-	777.62500	286.8
[M+CH3COO]-	791.64065	289.0
[M+Na-2H]-	753.60147	268.9
[M]+	732.62625	287.7
[M]-	732.62735	287.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.63408

286.9

[M+Na]+

755.61602

292.6

[M-H]-

731.61952

274.1

[M+NH4]+

750.66062

294.4

[M+K]+

771.58996

297.2

[M+H-H2O]+

715.62406

288.1

[M+HCOO]-

777.62500

286.8

[M+CH3COO]-

791.64065

289.0

[M+Na-2H]-

753.60147

268.9

[M]+

732.62625

287.7

[M]-

732.62735

287.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,2-di-(9z-tetradecenoyl)-3-pentadecanoyl-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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